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NCID-ZINC04897571

 MMsINC code: MMs02414571
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C(O)CO)C(O)C1O
InChI:   InChI=1/C11H14N4O5S/c16-1-4(17)8-6(18)7(19)11(20-8)15-3-14-5-9(15)12-2-13-10(5)21/h2-4,6-8,11,16-19H,1H2,(H,12,13,21)/t4-,6+,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -1.66547  SlogP: -1.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913012  Sterimol/B1: 2.66805  Sterimol/B2: 4.19584  Sterimol/B3: 4.33534
  Sterimol/B4: 5.6423  Sterimol/L: 14.2277 
 
 Surface and Volume Properties
  Accessible surface: 486.442  Positive charged surface: 328.306  Negative charged surface: 158.136  Volume: 255.25
  Hydrophobic surface: 164.735  Hydrophilic surface: 321.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.